ChemSpider 2D Image | (1S,3bR,5aR,7aS,9S,10aS,10bS,11R,12R,12aS)-1-(3-Furyl)-9-hydroxy-3b,6,6,12a-tetramethyl-4,10-dioxo-2,3b,4,5,5a,6,7a,8,9,10,10b,11,12,12a-tetradecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]fur
an-11,12-diyl diacetate | C30H36O9

(1S,3bR,5aR,7aS,9S,10aS,10bS,11R,12R,12aS)-1-(3-Furyl)-9-hydroxy-3b,6,6,12a-tetramethyl-4,10-dioxo-2,3b,4,5,5a,6,7a,8,9,10,10b,11,12,12a-tetradecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]fur an-11,12-diyl diacetate

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID9664403
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3bR,5aR,7aS,9S,10aS,10bS,11R,12R,12aS)-1-(3-Furyl)-9-hydroxy-3b,6,6,12a-tetramethyl-4,10-dioxo-2,3b,4,5,5a,6,7a,8,9,10,10b,11,12,12a-tetradecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]fur an-11,12-diyl diacetate [ACD/IUPAC Name]
(1S,3bR,5aR,7aS,9S,10aS,10bS,11R,12R,12aS)-1-(3-Furyl)-9-hydroxy-3b,6,6,12a-tetramethyl-4,10-dioxo-2,3b,4,5,5a,6,7a,8,9,10,10b,11,12,12a-tetradecahydro-1H-cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]fur an-11,12-diyl-diacetat [German] [ACD/IUPAC Name]
1H-Cyclopenta[b]cyclopenta[5,6]naphtho[1,2-c]furan-4,10(5H,7aH)-dione, 11,12-bis(acetyloxy)-1-(3-furanyl)-2,3b,5a,6,8,9,10b,11,12,12a-decahydro-9-hydroxy-3b,6,6,12a-tetramethyl-, (1S,3bR,5aR,7aS,9S,10 aS,10bS,11R,12R,12aS)- [ACD/Index Name]
Diacétate de (1S,3bR,5aR,7aS,9S,10aS,10bS,11R,12R,12aS)-1-(3-furyl)-9-hydroxy-3b,6,6,12a-tétraméthyl-4,10-dioxo-2,3b,4,5,5a,6,7a,8,9,10,10b,11,12,12a-tétradécahydro-1H-cyclopenta[b]cyclopenta[5,6]naph to[1,2-c]furane-11,12-diyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.97
ACD/KOC (pH 5.5): 1609.73
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.97
ACD/KOC (pH 7.4): 1609.71
Polar Surface Area: 129 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 403.4±5.0 cm3

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